3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

C18H19FN6O2 — CID 3235807

IUPAC3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCCC1
InChIInChI=1S/C18H19FN6O2/c19-14-6-4-13(5-7-14)10-25-17-16(21-22-25)18(27)24(12-20-17)11-15(26)23-8-2-1-3-9-23/h4-7,12H,1-3,8-11H2
InChIKeyUQVKZNBOZFPTFH-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.19
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3235807) has the molecular formula C18H19FN6O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID3235807
Molecular FormulaC18H19FN6O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCCC1
InChIInChI=1S/C18H19FN6O2/c19-14-6-4-13(5-7-14)10-25-17-16(21-22-25)18(27)24(12-20-17)11-15(26)23-8-2-1-3-9-23/h4-7,12H,1-3,8-11H2
InChIKeyUQVKZNBOZFPTFH-UHFFFAOYSA-N
XLogP1.19
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
ethyl 2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetate
CID 2814605
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
3-[(4-Methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3236484
3-[(4-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
CID 3238959
3-[(2-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3239357

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (CID 3235807) is 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCCC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UQVKZNBOZFPTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2/c19-14-6-4-13(5-7-14)10-25-17-16(21-22-25)18(27)24(12-20-17)11-15(26)23-8-2-1-3-9-23/h4-7,12H,1-3,8-11H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 370.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-(2-oxo-2-piperidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3235807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).